We give formulation for the Gibbs-Duhem integration (GDI) method in the semigrand canonical (SGC) ensemble in which the total number of particles N is fixed with the chemical potential differences between species Δμi (≡μi - μ1; i = 2, 3, ...) specified. For a binary system in the isobaric SGC ensemble, the equation to be integrated in the T-Δμ plane is d(Δμeq)/dT = -Δh/TΔx, where Δμeq gives Δμ at equilibrium between phases I and II at temperature T, Δh represents enthalpy difference hII - hI, and Δx represents the composition differences xII - xI. Attempting application of SGC Monte Carlo simulation with the GDI technique to a pseudobinary semiconductor alloy, InxGa1 - xN, is presented, the preliminary result of which reflects the asymmetric nature of an excess energy curve calculated on the basis of an empirical interatomic potential used in the present Monte Carlo simulation.
|Journal||Russian Journal of Physical Chemistry A|
|Issue number||SUPPL. 1|
|Publication status||Published - Jul 1 2003|
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry